Summary

IMPPAT Phytochemical identifier: IMPHY002680

Phytochemical name: (S)-autumnaline

Synonymous chemical names:
autumnaline

External chemical identifiers:
CID:13878324, ChEBI:80672

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Chemical structure information

SMILES:
COc1cc(CC[C@@H]2N(C)CCc3c2cc(O)c(c3)OC)cc(c1OC)O

InChI:
InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/t16-/m0/s1

InChIKey:
GZUNPCNPOLOTLX-INIZCTEOSA-N

DeepSMILES:
COcccCC[C@@H]NC)CCcc6ccO)cc6)OC)))))))))))))ccc6OC)))O

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCC2NCCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CCC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Phenethylisoquinoline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Phenethylisoquinoline alkaloids

NP-Likeness score: 1.214

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Chemical structure download